You are going up to 30 strain. Try going up to 100
Arun
Hi Arun,
According to the literature, the sample is supposed to break around 0.1-0.15 strain. And after 0.3, I sometimes get "bond atoms missing " error. The maximum fracture stress should be around 10 GPa, whereas for me it’s 90 GPa at 0.3 strain and still increasing. If you look at my code, you will see I am using “morse” potential for bond_style.
Regards,
Baig
You are going up to 30 strain. Try going up to 100
Arun
Hi Arun,
According to the literature, the sample is supposed to break around 0.1-0.15
strain. And after 0.3, I sometimes get "bond atoms missing " error. The
a bond atom missing error is an indication of stretching a bond longer
than the largest non-bonded cutoff plus neighbor list skin.that would
normally be much larger than what you would consider a valid bond.
maximum fracture stress should be around 10 GPa, whereas for me it's 90 GPa
at 0.3 strain and still increasing. If you look at my code, you will see I
am using "morse" potential for bond_style.
even though the more potential represents a bond that can be broken,
the bond will not be removed from the bondlist in LAMMPS unless you
also add precautions for that as well, e.g. use fix bond/break.
axel.
Hi,
One thing I’m seeing in your code is the problem with units of pressure.
Are you trying to calculate stress in GPa unit?
Note that in REAL units in lammps, pressure is in atmosphere unit not bar.